USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 171:sc= -1.96 (180deg=-2.34) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.994 0.128 0.446 1.00 35.53 N ATOM 2 CA VAL A 1 1.641 0.107 -0.860 1.00 72.20 C ATOM 3 C VAL A 1 2.568 -1.095 -0.995 1.00 24.53 C ATOM 4 O VAL A 1 2.467 -1.867 -1.948 1.00 51.11 O ATOM 5 CB VAL A 1 2.449 1.395 -1.107 1.00 34.15 C ATOM 6 CG1 VAL A 1 3.193 1.313 -2.431 1.00 10.35 C ATOM 7 CG2 VAL A 1 1.535 2.611 -1.073 1.00 61.21 C ATOM 0 H1 VAL A 1 0.491 1.030 0.570 1.00 35.53 H new ATOM 0 H2 VAL A 1 0.317 -0.658 0.510 1.00 35.53 H new ATOM 0 H3 VAL A 1 1.713 0.028 1.191 1.00 35.53 H new ATOM 0 HA VAL A 1 0.848 0.036 -1.605 1.00 72.20 H new ATOM 0 HB VAL A 1 3.186 1.500 -0.310 1.00 34.15 H new ATOM 0 HG11 VAL A 1 3.758 2.232 -2.588 1.00 10.35 H new ATOM 0 HG12 VAL A 1 3.877 0.465 -2.412 1.00 10.35 H new ATOM 0 HG13 VAL A 1 2.477 1.184 -3.243 1.00 10.35 H new ATOM 0 HG21 VAL A 1 2.122 3.512 -1.249 1.00 61.21 H new ATOM 0 HG22 VAL A 1 0.774 2.516 -1.848 1.00 61.21 H new ATOM 0 HG23 VAL A 1 1.053 2.677 -0.098 1.00 61.21 H new ATOM 17 N ALA A 2 3.473 -1.249 -0.033 1.00 12.20 N ATOM 18 CA ALA A 2 4.417 -2.359 -0.043 1.00 4.14 C ATOM 19 C ALA A 2 4.273 -3.213 1.212 1.00 20.42 C ATOM 20 O ALA A 2 4.049 -4.421 1.130 1.00 72.13 O ATOM 21 CB ALA A 2 5.842 -1.839 -0.168 1.00 53.23 C ATOM 0 H ALA A 2 3.572 -0.619 0.763 1.00 12.20 H new ATOM 0 HA ALA A 2 4.193 -2.986 -0.906 1.00 4.14 H new ATOM 0 HB1 ALA A 2 6.537 -2.679 -0.174 1.00 53.23 H new ATOM 0 HB2 ALA A 2 5.944 -1.277 -1.096 1.00 53.23 H new ATOM 0 HB3 ALA A 2 6.067 -1.188 0.677 1.00 53.23 H new ATOM 27 N ARG A 3 4.404 -2.579 2.373 1.00 73.03 N ATOM 28 CA ARG A 3 4.290 -3.282 3.645 1.00 73.23 C ATOM 29 C ARG A 3 3.158 -2.701 4.488 1.00 62.14 C ATOM 30 O ARG A 3 2.097 -3.308 4.624 1.00 71.34 O ATOM 31 CB ARG A 3 5.608 -3.201 4.416 1.00 21.34 C ATOM 32 CG ARG A 3 6.702 -4.091 3.849 1.00 74.41 C ATOM 33 CD ARG A 3 8.058 -3.405 3.894 1.00 30.31 C ATOM 34 NE ARG A 3 9.158 -4.365 3.863 1.00 22.13 N ATOM 35 CZ ARG A 3 10.424 -4.025 3.650 1.00 24.00 C ATOM 36 NH1 ARG A 3 10.749 -2.755 3.450 1.00 34.02 N ATOM 37 NH2 ARG A 3 11.370 -4.956 3.637 1.00 74.22 N ATOM 0 H ARG A 3 4.589 -1.580 2.459 1.00 73.03 H new ATOM 0 HA ARG A 3 4.063 -4.327 3.435 1.00 73.23 H new ATOM 0 HB2 ARG A 3 5.956 -2.168 4.416 1.00 21.34 H new ATOM 0 HB3 ARG A 3 5.429 -3.477 5.455 1.00 21.34 H new ATOM 0 HG2 ARG A 3 6.745 -5.022 4.415 1.00 74.41 H new ATOM 0 HG3 ARG A 3 6.461 -4.355 2.819 1.00 74.41 H new ATOM 0 HD2 ARG A 3 8.148 -2.723 3.048 1.00 30.31 H new ATOM 0 HD3 ARG A 3 8.129 -2.801 4.799 1.00 30.31 H new ATOM 0 HE ARG A 3 8.942 -5.351 4.013 1.00 22.13 H new ATOM 0 HH11 ARG A 3 10.026 -2.036 3.459 1.00 34.02 H new ATOM 0 HH12 ARG A 3 11.722 -2.497 3.287 1.00 34.02 H new ATOM 0 HH21 ARG A 3 11.125 -5.934 3.791 1.00 74.22 H new ATOM 0 HH22 ARG A 3 12.342 -4.693 3.473 1.00 74.22 H new ATOM 51 N GLY A 4 3.394 -1.521 5.052 1.00 14.53 N ATOM 52 CA GLY A 4 2.386 -0.878 5.875 1.00 12.41 C ATOM 53 C GLY A 4 1.934 0.452 5.305 1.00 2.44 C ATOM 54 O GLY A 4 1.111 1.144 5.904 1.00 13.13 O ATOM 0 H GLY A 4 4.265 -0.999 4.954 1.00 14.53 H new ATOM 0 HA2 GLY A 4 1.525 -1.539 5.973 1.00 12.41 H new ATOM 0 HA3 GLY A 4 2.785 -0.723 6.878 1.00 12.41 H new ATOM 58 N TRP A 5 2.475 0.812 4.147 1.00 71.21 N ATOM 59 CA TRP A 5 2.123 2.070 3.497 1.00 25.52 C ATOM 60 C TRP A 5 0.611 2.211 3.367 1.00 30.00 C ATOM 61 O TRP A 5 0.017 1.753 2.392 1.00 32.41 O ATOM 62 CB TRP A 5 2.777 2.154 2.117 1.00 53.13 C ATOM 63 CG TRP A 5 3.524 3.433 1.891 1.00 42.34 C ATOM 64 CD1 TRP A 5 4.647 3.603 1.133 1.00 45.24 C ATOM 65 CD2 TRP A 5 3.203 4.720 2.429 1.00 14.40 C ATOM 66 NE1 TRP A 5 5.044 4.919 1.167 1.00 35.44 N ATOM 67 CE2 TRP A 5 4.173 5.625 1.955 1.00 23.41 C ATOM 68 CE3 TRP A 5 2.188 5.198 3.263 1.00 23.54 C ATOM 69 CZ2 TRP A 5 4.158 6.976 2.290 1.00 32.10 C ATOM 70 CZ3 TRP A 5 2.175 6.539 3.595 1.00 35.12 C ATOM 71 CH2 TRP A 5 3.153 7.416 3.109 1.00 63.33 C ATOM 0 H TRP A 5 3.159 0.251 3.639 1.00 71.21 H new ATOM 0 HA TRP A 5 2.492 2.887 4.117 1.00 25.52 H new ATOM 0 HB2 TRP A 5 3.462 1.315 1.996 1.00 53.13 H new ATOM 0 HB3 TRP A 5 2.008 2.051 1.351 1.00 53.13 H new ATOM 0 HD1 TRP A 5 5.150 2.819 0.587 1.00 45.24 H new ATOM 0 HE1 TRP A 5 5.855 5.307 0.684 1.00 35.44 H new ATOM 0 HE3 TRP A 5 1.428 4.531 3.641 1.00 23.54 H new ATOM 0 HZ2 TRP A 5 4.912 7.653 1.917 1.00 32.10 H new ATOM 0 HZ3 TRP A 5 1.397 6.918 4.241 1.00 35.12 H new ATOM 0 HH2 TRP A 5 3.114 8.459 3.386 1.00 63.33 H new ATOM 82 N GLY A 6 -0.007 2.849 4.356 1.00 10.14 N ATOM 83 CA GLY A 6 -1.446 3.039 4.332 1.00 4.22 C ATOM 84 C GLY A 6 -1.843 4.384 3.757 1.00 71.15 C ATOM 85 O GLY A 6 -2.222 4.479 2.589 1.00 13.22 O ATOM 0 H GLY A 6 0.463 3.238 5.174 1.00 10.14 H new ATOM 0 HA2 GLY A 6 -1.904 2.245 3.742 1.00 4.22 H new ATOM 0 HA3 GLY A 6 -1.838 2.950 5.345 1.00 4.22 H new ATOM 89 N ARG A 7 -1.758 5.426 4.577 1.00 30.33 N ATOM 90 CA ARG A 7 -2.115 6.771 4.144 1.00 42.13 C ATOM 91 C ARG A 7 -0.896 7.689 4.163 1.00 54.51 C ATOM 92 O ARG A 7 -0.294 7.962 3.124 1.00 11.12 O ATOM 93 CB ARG A 7 -3.213 7.345 5.041 1.00 72.42 C ATOM 94 CG ARG A 7 -4.593 6.774 4.755 1.00 24.45 C ATOM 95 CD ARG A 7 -5.477 7.784 4.041 1.00 20.34 C ATOM 96 NE ARG A 7 -6.144 7.202 2.880 1.00 52.24 N ATOM 97 CZ ARG A 7 -7.116 6.301 2.965 1.00 20.32 C ATOM 98 NH1 ARG A 7 -7.532 5.880 4.152 1.00 61.03 N ATOM 99 NH2 ARG A 7 -7.674 5.818 1.862 1.00 12.42 N ATOM 0 H ARG A 7 -1.445 5.364 5.546 1.00 30.33 H new ATOM 0 HA ARG A 7 -2.487 6.709 3.121 1.00 42.13 H new ATOM 0 HB2 ARG A 7 -2.958 7.151 6.083 1.00 72.42 H new ATOM 0 HB3 ARG A 7 -3.244 8.427 4.916 1.00 72.42 H new ATOM 0 HG2 ARG A 7 -4.497 5.877 4.144 1.00 24.45 H new ATOM 0 HG3 ARG A 7 -5.065 6.473 5.691 1.00 24.45 H new ATOM 0 HD2 ARG A 7 -6.225 8.166 4.735 1.00 20.34 H new ATOM 0 HD3 ARG A 7 -4.873 8.634 3.724 1.00 20.34 H new ATOM 0 HE ARG A 7 -5.847 7.504 1.952 1.00 52.24 H new ATOM 0 HH11 ARG A 7 -7.105 6.248 5.002 1.00 61.03 H new ATOM 0 HH12 ARG A 7 -8.279 5.188 4.215 1.00 61.03 H new ATOM 0 HH21 ARG A 7 -7.356 6.139 0.947 1.00 12.42 H new ATOM 0 HH22 ARG A 7 -8.420 5.126 1.929 1.00 12.42 H new ATOM 113 N LYS A 8 -0.539 8.164 5.351 1.00 4.41 N ATOM 114 CA LYS A 8 0.608 9.052 5.507 1.00 31.44 C ATOM 115 C LYS A 8 1.565 8.522 6.571 1.00 73.03 C ATOM 116 O LYS A 8 2.221 9.295 7.269 1.00 0.52 O ATOM 117 CB LYS A 8 0.141 10.460 5.882 1.00 4.20 C ATOM 118 CG LYS A 8 -0.553 10.532 7.231 1.00 4.41 C ATOM 119 CD LYS A 8 -2.016 10.136 7.128 1.00 63.35 C ATOM 120 CE LYS A 8 -2.868 10.880 8.144 1.00 32.41 C ATOM 121 NZ LYS A 8 -3.456 9.958 9.156 1.00 44.03 N ATOM 0 H LYS A 8 -1.027 7.949 6.220 1.00 4.41 H new ATOM 0 HA LYS A 8 1.137 9.093 4.555 1.00 31.44 H new ATOM 0 HB2 LYS A 8 1.001 11.129 5.889 1.00 4.20 H new ATOM 0 HB3 LYS A 8 -0.540 10.825 5.113 1.00 4.20 H new ATOM 0 HG2 LYS A 8 -0.046 9.874 7.937 1.00 4.41 H new ATOM 0 HG3 LYS A 8 -0.476 11.545 7.627 1.00 4.41 H new ATOM 0 HD2 LYS A 8 -2.381 10.346 6.123 1.00 63.35 H new ATOM 0 HD3 LYS A 8 -2.115 9.062 7.285 1.00 63.35 H new ATOM 0 HE2 LYS A 8 -2.260 11.632 8.647 1.00 32.41 H new ATOM 0 HE3 LYS A 8 -3.668 11.411 7.628 1.00 32.41 H new ATOM 0 HZ1 LYS A 8 -4.030 10.503 9.831 1.00 44.03 H new ATOM 0 HZ2 LYS A 8 -4.057 9.256 8.679 1.00 44.03 H new ATOM 0 HZ3 LYS A 8 -2.692 9.470 9.666 1.00 44.03 H new ATOM 135 N CYS A 9 1.640 7.201 6.687 1.00 71.11 N ATOM 136 CA CYS A 9 2.518 6.568 7.665 1.00 13.11 C ATOM 137 C CYS A 9 3.519 5.644 6.980 1.00 73.24 C ATOM 138 O CYS A 9 3.391 4.420 7.007 1.00 34.44 O ATOM 139 CB CYS A 9 1.695 5.781 8.686 1.00 13.30 C ATOM 140 SG CYS A 9 0.451 6.769 9.550 1.00 32.22 S ATOM 0 H CYS A 9 1.104 6.547 6.116 1.00 71.11 H new ATOM 0 HA CYS A 9 3.071 7.353 8.182 1.00 13.11 H new ATOM 0 HB2 CYS A 9 1.198 4.955 8.177 1.00 13.30 H new ATOM 0 HB3 CYS A 9 2.370 5.343 9.421 1.00 13.30 H new ATOM 0 HG CYS A 9 -0.195 6.016 10.390 1.00 32.22 H new ATOM 146 N PRO A 10 4.539 6.241 6.347 1.00 5.42 N ATOM 147 CA PRO A 10 5.582 5.491 5.641 1.00 32.51 C ATOM 148 C PRO A 10 6.493 4.726 6.595 1.00 34.35 C ATOM 149 O PRO A 10 6.976 5.278 7.585 1.00 70.31 O ATOM 150 CB PRO A 10 6.369 6.580 4.908 1.00 21.24 C ATOM 151 CG PRO A 10 6.145 7.814 5.712 1.00 51.45 C ATOM 152 CD PRO A 10 4.755 7.696 6.273 1.00 0.22 C ATOM 0 HA PRO A 10 5.161 4.733 4.981 1.00 32.51 H new ATOM 0 HB2 PRO A 10 7.429 6.332 4.850 1.00 21.24 H new ATOM 0 HB3 PRO A 10 6.014 6.704 3.885 1.00 21.24 H new ATOM 0 HG2 PRO A 10 6.882 7.899 6.510 1.00 51.45 H new ATOM 0 HG3 PRO A 10 6.242 8.706 5.093 1.00 51.45 H new ATOM 0 HD2 PRO A 10 4.677 8.164 7.254 1.00 0.22 H new ATOM 0 HD3 PRO A 10 4.020 8.179 5.630 1.00 0.22 H new ATOM 160 N LEU A 11 6.724 3.453 6.293 1.00 55.01 N ATOM 161 CA LEU A 11 7.578 2.612 7.124 1.00 33.21 C ATOM 162 C LEU A 11 8.760 2.077 6.323 1.00 22.50 C ATOM 163 O LEU A 11 9.297 1.011 6.626 1.00 62.22 O ATOM 164 CB LEU A 11 6.772 1.448 7.704 1.00 14.33 C ATOM 165 CG LEU A 11 5.806 0.755 6.743 1.00 52.35 C ATOM 166 CD1 LEU A 11 5.529 -0.669 7.198 1.00 10.01 C ATOM 167 CD2 LEU A 11 4.509 1.543 6.630 1.00 75.21 C ATOM 0 H LEU A 11 6.332 2.981 5.479 1.00 55.01 H new ATOM 0 HA LEU A 11 7.963 3.222 7.941 1.00 33.21 H new ATOM 0 HB2 LEU A 11 7.471 0.703 8.085 1.00 14.33 H new ATOM 0 HB3 LEU A 11 6.202 1.816 8.557 1.00 14.33 H new ATOM 0 HG LEU A 11 6.271 0.715 5.758 1.00 52.35 H new ATOM 0 HD11 LEU A 11 4.839 -1.146 6.501 1.00 10.01 H new ATOM 0 HD12 LEU A 11 6.463 -1.230 7.226 1.00 10.01 H new ATOM 0 HD13 LEU A 11 5.086 -0.653 8.194 1.00 10.01 H new ATOM 0 HD21 LEU A 11 3.833 1.035 5.942 1.00 75.21 H new ATOM 0 HD22 LEU A 11 4.040 1.615 7.612 1.00 75.21 H new ATOM 0 HD23 LEU A 11 4.723 2.544 6.256 1.00 75.21 H new ATOM 179 N PHE A 12 9.163 2.824 5.301 1.00 55.14 N ATOM 180 CA PHE A 12 10.283 2.426 4.456 1.00 33.44 C ATOM 181 C PHE A 12 11.353 3.513 4.424 1.00 21.41 C ATOM 182 O PHE A 12 12.113 3.622 3.463 1.00 2.40 O ATOM 183 CB PHE A 12 9.798 2.129 3.036 1.00 50.13 C ATOM 184 CG PHE A 12 8.396 1.593 2.980 1.00 20.03 C ATOM 185 CD1 PHE A 12 8.155 0.284 2.595 1.00 4.02 C ATOM 186 CD2 PHE A 12 7.319 2.398 3.313 1.00 54.30 C ATOM 187 CE1 PHE A 12 6.867 -0.213 2.544 1.00 55.45 C ATOM 188 CE2 PHE A 12 6.028 1.907 3.264 1.00 52.14 C ATOM 189 CZ PHE A 12 5.801 0.600 2.877 1.00 3.52 C ATOM 0 H PHE A 12 8.730 3.709 5.037 1.00 55.14 H new ATOM 0 HA PHE A 12 10.721 1.522 4.879 1.00 33.44 H new ATOM 0 HB2 PHE A 12 9.853 3.042 2.444 1.00 50.13 H new ATOM 0 HB3 PHE A 12 10.473 1.408 2.574 1.00 50.13 H new ATOM 0 HD1 PHE A 12 8.984 -0.356 2.332 1.00 4.02 H new ATOM 0 HD2 PHE A 12 7.490 3.421 3.614 1.00 54.30 H new ATOM 0 HE1 PHE A 12 6.694 -1.236 2.244 1.00 55.45 H new ATOM 0 HE2 PHE A 12 5.197 2.544 3.528 1.00 52.14 H new ATOM 0 HZ PHE A 12 4.793 0.215 2.835 1.00 3.52 H new ATOM 199 N GLY A 13 11.405 4.315 5.483 1.00 5.11 N ATOM 200 CA GLY A 13 12.385 5.384 5.556 1.00 32.54 C ATOM 201 C GLY A 13 13.805 4.880 5.396 1.00 25.12 C ATOM 202 O GLY A 13 14.763 5.618 5.629 1.00 34.13 O ATOM 0 H GLY A 13 10.787 4.244 6.291 1.00 5.11 H new ATOM 0 HA2 GLY A 13 12.174 6.120 4.780 1.00 32.54 H new ATOM 0 HA3 GLY A 13 12.290 5.895 6.514 1.00 32.54 H new TER 206 GLY A 13